2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C45H51F3N8O5S — CID 176903321

About 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 176903321) has the molecular formula C45H51F3N8O5S and a molecular weight of 873.01 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 176903321
• Molecular Formula: C45H51F3N8O5S
• Molecular Weight: 873.01 g/mol
• Exact Mass: 872.37
• IUPAC Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: C[C@@H]1CN(CCOc2ccc(N3C(S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCCC4)cc2C2CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C45H51F3N8O5S/c1-27-24-53(25-28(2)54(27)26-40(58)51-32-7-5-6-31(20-32)50-37-13-15-39(57)52-41(37)59)18-19-61-38-14-12-34(21-35(38)29-8-9-29)56-43(62)55(42(60)44(56)16-3-4-17-44)33-11-10-30(23-49)36(22-33)45(46,47)48/h5-7,10-12,14,20-22,27-29,37,43,50,62H,3-4,8-9,13,15-19,24-26H2,1-2H3,(H,51,58)(H,52,57,59)/t27-,28+,37?,43?
• InChIKey: FALSBBTVIJGGCD-OBKBOTEKSA-N
• XLogP: 6.46
• TPSA: 150.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.01
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 176903321) is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is C[C@@H]1CN(CCOc2ccc(N3C(S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCCC4)cc2C2CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.

What is the InChIKey of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is FALSBBTVIJGGCD-OBKBOTEKSA-N. The full InChI is InChI=1S/C45H51F3N8O5S/c1-27-24-53(25-28(2)54(27)26-40(58)51-32-7-5-6-31(20-32)50-37-13-15-39(57)52-41(37)59)18-19-61-38-14-12-34(21-35(38)29-8-9-29)56-43(62)55(42(60)44(56)16-3-4-17-44)33-11-10-30(23-49)36(22-33)45(46,47)48/h5-7,10-12,14,20-22,27-29,37,43,50,62H,3-4,8-9,13,15-19,24-26H2,1-2H3,(H,51,58)(H,52,57,59)/t27-,28+,37?,43?.

What are the key properties of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 873.01 g/mol, XLogP of 6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanyl-1,3-diazaspiro[4.4]nonan-1-yl]-2-cyclopropylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 176903321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).